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IFLAB-ZINC03911695

 MMsINC code: MMs02006751
Type: Neutral
Formula: C20H20N2O2
SMILES:   Oc1nc2cc(ccc2cc1CCNC(=O)c1ccccc1C)C
InChI:   InChI=1/C20H20N2O2/c1-13-7-8-15-12-16(19(23)22-18(15)11-13)9-10-21-20(24)17-6-4-3-5-14(17)2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.392 g/mol  logS: -4.84607  SlogP: 3.52971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512586  Sterimol/B1: 3.72124  Sterimol/B2: 4.15813  Sterimol/B3: 4.47532
  Sterimol/B4: 5.0128  Sterimol/L: 19.5963 
 
 Surface and Volume Properties
  Accessible surface: 593.375  Positive charged surface: 353.472  Negative charged surface: 235.018  Volume: 319
  Hydrophobic surface: 490.802  Hydrophilic surface: 102.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.